SMIRKS
[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:24](=[O:25])([O:26][H:56])[O:27][H:57].[H][O:46][C:45]([C@:44]1([H:78])[C@:42]([O:43][H:73])([H:74])[C:41]([H:71])([H:72])[C@@:37]([N:36]2:[C:35]([H:68]):[C:34]([H:67]):[C:33](=[O:32]):[N:50]([H:79]):[C:48]:2=[O:49])([C:38](=[C:39]([Br:40])[H:69])[H:70])[O:47]1)([H:76])[H:77]>>[P:24](=[O:25])([O:26][H:56])([O:27][H:57])[O:46][C:45]([C@:44]1([H:78])[C@:42]([O:43][H:73])([H:74])[C:41]([H:71])([H:72])[C@@:37]([N:36]2:[C:35]([H:68]):[C:34]([H:67]):[C:33](=[O:32]):[N:50]([H:79]):[C:48]:2=[O:49])([C:38](=[C:39]([Br:40])[H:69])[H:70])[O:47]1)([H:76])[H:77]
Derived Operators
EVODEX.1-F125 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M11 - Mass Difference
-427.02955
EVODEX.1-E764 - Reaction Operator E
[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:24](=[#8:25])(-[#8:26])-[#8:27])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#6:39]-[#6@@:40](-[#8:41])(-[H:73])-[#6@:42]-[#6:43]-[#8:44]-[H]>>[#15:24](=[#8:25])(-[#8:26])(-[#8:27])-[#8:44]-[#6:43]-[#6@:42]-[#6@:40](-[#8:41])(-[H:73])-[#6:39]
EVODEX.1-C43 - Reaction Operator C
[H]-[#8:8].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:33]>>[#8:8]-[#15:33]
EVODEX.1-N16 - Reaction Operator N
[H]-[#8:56]-[#6:55].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:80](=[#8:81])(-[#8:82])-[#8:83]>>[#6:55]-[#8:56]-[#15:80](=[#8:81])(-[#8:82])-[#8:83]
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R3919
[N:1]([C:2]1:[N:3]:[C:4]([H:51]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:52]):[N:10]:2[C@:11]1([H:53])[O:12][C@@:13]([C:14]([O:15][P:16](=[O:17])([O:18][H:54])[O:19][P:20](=[O:21])([O:22][H:55])[O:23][P:24](=[O:25])([O:26][H:56])[O:27][H:57])([H:58])[H:59])([H:60])[C@:28]([O:29][H:61])([H:62])[C@:30]1([O:31][H:63])[H:64])([H:65])[H:66].[H][O:46][C:45]([C@:44]1([H:78])[C@:42]([O:43][H:73])([H:74])[C:41]([H:71])([H:72])[C@@:37]([N:36]2:[C:35]([H:68]):[C:34]([H:67]):[C:33](=[O:32]):[N:50]([H:79]):[C:48]:2=[O:49])([C:38](=[C:39]([Br:40])[H:69])[H:70])[O:47]1)([H:76])[H:77]>>[H][O:23][P:20]([O:19][P:16]([O:15][C:14]([C@@:13]1([H:60])[O:12][C@:11]([N:10]2:[C:6]3:[N:5]:[C:4]([H:51]):[N:3]:[C:2]([N:1]([H:65])[H:66]):[C:7]:3:[N:8]:[C:9]:2[H:52])([H:53])[C@@:30]([O:31][H:63])([H:64])[C@@:28]1([O:29][H:61])[H:62])([H:58])[H:59])(=[O:17])[O:18][H:54])(=[O:21])[O:22][H:55].[P:24](=[O:25])([O:26][H:56])([O:27][H:57])[O:46][C:45]([C@:44]1([H:78])[C@:42]([O:43][H:73])([H:74])[C:41]([H:71])([H:72])[C@@:37]([N:36]2:[C:35]([H:68]):[C:34]([H:67]):[C:33](=[O:32]):[N:50]([H:79]):[C:48]:2=[O:49])([C:38](=[C:39]([Br:40])[H:69])[H:70])[O:47]1)([H:76])[H:77]